State Ensemble Energy Recognition (SEER): A Hybrid Gas-Phase Molecular Charge State Predictor.

ABSTRACT: Accurately resolving a three-dimensional structure that corresponds to an experimental mass spectrometry (MS) result is valuable for outcomes such as improved analyte identification, determination of physiochemical properties relating to conformation, analyte impurity testing, and drug chemical integrity analysis. Computational approaches utilizing charge state modeling, conformational sampling, quantum mechanical optimizations, relative energy scoring, and computed ion-neutral collision cross sections (CCS) have historically achieved success at assigning equilibrium structures to ion-mobility MS-derived CCS values. Despite this positive status, there remains a lack of new computational software to achieve higher throughput when modeling large systems. A major adverse impact on computation

SUBMITTER: Keng M 

PROVIDER: S-EPMC12308789 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature